Chemical Properties of 2,4,6(1H,3H,5H)-Pyrimidinetrione, 1,3-dimethyl-5-(1-methylbutyl)-5-(2-propenyl)- (CAS 28239-49-8)

InChI

InChI=1S/C14H22N2O3/c1-6-8-10(3)14(9-7-2)11(17)15(4)13(19)16(5)12(14)18/h7,10H,2,6,8-9H2,1,3-5H3

InChI Key

KKPCLTFASPTTIQ-UHFFFAOYSA-N

Formula

C14H22N2O3

SMILES

C=CCC1(C(C)CCC)C(=O)N(C)C(=O)N(C)C1=O

Molecular Weight¹

266.34

CAS

28239-49-8

Other Names

• Barbituric acid, 5-allyl-1,3-dimethyl-5-(1-methylbutyl)-
• N,N-Dimethylquinalbarbitone
• 1,3-Dimethylsecobarbital
• 5-Allyl-1,3-dimethyl-5-(1-methylbutyl)-2,4,6(1H,3H,5H)-pyrimidinetrione
• Secobarbital, 1,3-dimethyl
• Secobarbital, (bis-Me)
• Secobarbital permethylated
• Secobarbital Me

• ω : Acentric Factor.
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.5861		Relay (1.0) Calculated Property
ΔfG°	-61.62	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-515.48	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	79.84	kJ/mol	Relay (1.0) Calculated Property
IE	9.35	eV	Relay (1.0) Calculated Property
log10WS	-2.45		Relay (1.0) Calculated Property
logPoct/wat	2.035		Crippen Calculated Property
McVol	217.630	ml/mol	McGowan Calculated Property
Pc	1754.20	kPa	Relay (1.0-beta) Calculated Property
Inp	[1670.00; 1699.00]
Inp	1680.00		NIST
Inp	1680.00		NIST
Inp	1680.00		NIST
Inp	1699.00		NIST
Inp	1670.00		NIST
Tboil	582.54	K	Relay (1.0) Calculated Property
Tc	819.25	K	Relay (1.0) Calculated Property
Tfus	312.23	K	Relay (1.0) Calculated Property
Vc	0.740	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to 2,4,6(1H,3H,5H)-Pyrimidinetrione, 1,3-dimethyl-5-(1-methylbutyl)-5-(2-propenyl)-.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• McGowan Method
• NIST Webbook

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